CID 6455033

Imidodicarbonic diamide, 2,2'-(methylenebis(2-chloro-4,1-phenylene))bis(n,n'-bis(3-isocyanatomethylphenyl)-

Structural Information

Molecular Formula
C49H36Cl2N10O8
SMILES
C1=CC(=CC(=C1)N(C(=O)N)C(=O)NC2=CC=CC(=C2C3=C(C=C(C=C3)CC4=CC(=C(C=C4)C5=C(C=CC=C5NC(=O)N(C6=CC=CC(=C6)CN=C=O)C(=O)N)CN=C=O)Cl)Cl)CN=C=O)CN=C=O
InChI
InChI=1S/C49H36Cl2N10O8/c50-40-20-30(13-15-38(40)44-34(24-56-28-64)7-3-11-42(44)58-48(68)60(46(52)66)36-9-1-5-32(18-36)22-54-26-62)17-31-14-16-39(41(51)21-31)45-35(25-57-29-65)8-4-12-43(45)59-49(69)61(47(53)67)37-10-2-6-33(19-37)23-55-27-63/h1-16,18-21H,17,22-25H2,(H2,52,66)(H2,53,67)(H,58,68)(H,59,69)
InChIKey
BEZJNSMKVVOXFZ-UHFFFAOYSA-N
Compound name
1-carbamoyl-3-[2-[4-[[4-[2-[[carbamoyl-[3-(isocyanatomethyl)phenyl]carbamoyl]amino]-6-(isocyanatomethyl)phenyl]-3-chlorophenyl]methyl]-2-chlorophenyl]-3-(isocyanatomethyl)phenyl]-1-[3-(isocyanatomethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.2095 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.21678 279.9
[M+Na]+ 985.19872 287.4
[M-H]- 961.20222 286.3
[M+NH4]+ 980.24332 286.0
[M+K]+ 1001.1727 278.8
[M+H-H2O]+ 945.20676 259.3
[M+HCOO]- 1007.2077 286.3
[M+CH3COO]- 1021.2234 288.6
[M+Na-2H]- 983.18417 320.8
[M]+ 962.20895 328.6
[M]- 962.21005 328.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.